TAK-220   

GtoPdb Ligand ID: 800

Synonyms: TAK 220 | TAK220
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 86.95
Molecular weight 552.29
XLogP 4.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)N1CCC(CC1)C(=O)N(c1ccc(c(c1)Cl)C)CCCN1CCC(CC1)Cc1ccc(cc1)C(=O)N
Isomeric SMILES CC(=O)N1CCC(CC1)C(=O)N(c1ccc(c(c1)Cl)C)CCCN1CCC(CC1)Cc1ccc(cc1)C(=O)N
InChI InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
InChI Key ASSJTMUEFHUKMJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-acetyl-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
Synonyms
TAK 220 | TAK220
Database Links
BindingDB Ligand 50185979
CAS Registry No. 333994-00-6 (source: Scifinder)
ChEMBL Ligand CHEMBL207004
GtoPdb PubChem SID 135651227
PubChem CID 5275766
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